cis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide

C16H31N5O — CID 167023042

IUPACcis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
SMILESCN/C=C(/NC)C(C)NC(=O)[C@H]1C[C@@H]1CN1CCN(C)CC1
InChIInChI=1S/C16H31N5O/c1-12(15(18-3)10-17-2)19-16(22)14-9-13(14)11-21-7-5-20(4)6-8-21/h10,12-14,17-18H,5-9,11H2,1-4H3,(H,19,22)/b15-10+/t12?,13-,14+/m1/s1
InChIKeyXDFNISWLVISVIK-KXZSYXGBSA-N
MW309.46 g/mol
LogP-0.35
Rot. Bonds7

About cis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide

cis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 167023042) has the molecular formula C16H31N5O and a molecular weight of 309.46 g/mol. Its IUPAC name is cis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
PubChem CID167023042
Molecular FormulaC16H31N5O
Molecular Weight309.46 g/mol
Exact Mass309.25
IUPAC Namecis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide
SMILESCN/C=C(/NC)C(C)NC(=O)[C@H]1C[C@@H]1CN1CCN(C)CC1
InChIInChI=1S/C16H31N5O/c1-12(15(18-3)10-17-2)19-16(22)14-9-13(14)11-21-7-5-20(4)6-8-21/h10,12-14,17-18H,5-9,11H2,1-4H3,(H,19,22)/b15-10+/t12?,13-,14+/m1/s1
InChIKeyXDFNISWLVISVIK-KXZSYXGBSA-N
XLogP-0.35
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide (CID 167023042) is cis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide is CN/C=C(/NC)C(C)NC(=O)[C@H]1C[C@@H]1CN1CCN(C)CC1.
What is the InChIKey of cis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is XDFNISWLVISVIK-KXZSYXGBSA-N. The full InChI is InChI=1S/C16H31N5O/c1-12(15(18-3)10-17-2)19-16(22)14-9-13(14)11-21-7-5-20(4)6-8-21/h10,12-14,17-18H,5-9,11H2,1-4H3,(H,19,22)/b15-10+/t12?,13-,14+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide?
cis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 309.46 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[(E)-3,4-bis(methylamino)but-3-en-2-yl]-2-[(4-methylpiperazin-1-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167023042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).